PC-Compounds ::= { { id { id cid 68984256 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, element { f, f, f, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 14, 14, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 22, 23, 23, 24, 24, 26, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 25, 25, 25, 13, 22, 14, 28, 16, 29, 21, 11, 21, 36, 12, 13, 13, 15, 18, 12, 32, 33, 22, 15, 16, 34, 20, 19, 21, 23, 20, 35, 24, 25, 37, 38, 26, 39, 27, 40, 27, 41, 42, 30, 43, 44, 31, 45, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { -1882, 10, -3 }, { -18101, 10, -4 }, { -13604, 10, -4 }, { 9497, 10, -4 }, { 35078, 10, -4 }, { 57487, 10, -4 }, { -2749, 10, -3 }, { -32295, 10, -4 }, { -241, 10, -3 }, { 21614, 10, -4 }, { -245, 10, -2 }, { -10395, 10, -4 }, { 9172, 10, -4 }, { 34433, 10, -4 }, { 224, 10, -2 }, { 45678, 10, -4 }, { -41713, 10, -4 }, { 32861, 10, -4 }, { -36484, 10, -4 }, { 44892, 10, -4 }, { -33102, 10, -4 }, { -3206, 10, -4 }, { -55241, 10, -4 }, { -44785, 10, -4 }, { -22033, 10, -4 }, { -63542, 10, -4 }, { -58313, 10, -4 }, { 26381, 10, -4 }, { 6292, 10, -3 }, { 3286, 10, -3 }, { 7076, 10, -3 }, { -29303, 10, -4 }, { -25172, 10, -4 }, { 13692, 10, -4 }, { 32654, 10, -4 }, { -3717, 10, -3 }, { 53593, 10, -4 }, { -5301, 10, -4 }, { -59478, 10, -4 }, { -40944, 10, -4 }, { -74079, 10, -4 }, { -6478, 10, -3 }, { 24407, 10, -4 }, { 16882, 10, -4 }, { 69535, 10, -4 }, { 54972, 10, -4 }, { 26391, 10, -4 }, { 42445, 10, -4 }, { 34968, 10, -4 }, { 64281, 10, -4 }, { 78754, 10, -4 }, { 75184, 10, -4 } }, y { { 30443, 10, -4 }, { 17867, 10, -4 }, { 9405, 10, -4 }, { -35009, 10, -4 }, { 15717, 10, -4 }, { 514, 10, -3 }, { -506, 10, -3 }, { -1989, 10, -3 }, { -19847, 10, -4 }, { -15766, 10, -4 }, { -3097, 10, -3 }, { -30505, 10, -4 }, { -23068, 10, -4 }, { 3652, 10, -4 }, { -3404, 10, -4 }, { -1653, 10, -4 }, { 2506, 10, -4 }, { -21072, 10, -4 }, { 14764, 10, -4 }, { -14014, 10, -4 }, { -774, 10, -3 }, { -39735, 10, -4 }, { -303, 10, -4 }, { 24214, 10, -4 }, { 18032, 10, -4 }, { 9146, 10, -4 }, { 21405, 10, -4 }, { 25976, 10, -4 }, { 8729, 10, -4 }, { 39442, 10, -4 }, { 21597, 10, -4 }, { -40135, 10, -4 }, { -30966, 10, -4 }, { 761, 10, -4 }, { -30677, 10, -4 }, { -21175, 10, -4 }, { -18307, 10, -4 }, { -49316, 10, -4 }, { -9789, 10, -4 }, { 33829, 10, -4 }, { 6966, 10, -4 }, { 28762, 10, -4 }, { 24798, 10, -4 }, { 25389, 10, -4 }, { 699, 10, -4 }, { 10177, 10, -4 }, { 47566, 10, -4 }, { 40102, 10, -4 }, { 40856, 10, -4 }, { 2967, 10, -3 }, { 20431, 10, -4 }, { 24581, 10, -4 } }, z { { -5972, 10, -4 }, { 11751, 10, -4 }, { -7705, 10, -4 }, { -6713, 10, -4 }, { 12712, 10, -4 }, { 12, 10, -3 }, { 1792, 10, -3 }, { 76, 10, -3 }, { 5112, 10, -4 }, { -89, 10, -4 }, { 5916, 10, -4 }, { 1837, 10, -4 }, { -189, 10, -4 }, { 6419, 10, -4 }, { 6323, 10, -4 }, { 98, 10, -4 }, { 882, 10, -4 }, { -6408, 10, -4 }, { -3238, 10, -4 }, { -6315, 10, -4 }, { 7329, 10, -4 }, { -5343, 10, -4 }, { -103, 10, -3 }, { -9269, 10, -4 }, { -1317, 10, -4 }, { -7061, 10, -4 }, { -11178, 10, -4 }, { 796, 10, -3 }, { -12571, 10, -4 }, { 10374, 10, -4 }, { -11118, 10, -4 }, { 2323, 10, -4 }, { 16854, 10, -4 }, { 1134, 10, -3 }, { -11494, 10, -4 }, { -8062, 10, -4 }, { -11209, 10, -4 }, { -9857, 10, -4 }, { 2169, 10, -4 }, { -1256, 10, -3 }, { -854, 10, -3 }, { -15871, 10, -4 }, { -2769, 10, -4 }, { 13384, 10, -4 }, { -15998, 10, -4 }, { -19995, 10, -4 }, { 6947, 10, -4 }, { 512, 10, -3 }, { 21026, 10, -4 }, { -7549, 10, -4 }, { -3727, 10, -4 }, { -20663, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041C9DC000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 749794, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35527, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10864689 126 18411981322108922860", "11513181 2 18057043729712370902", "13402501 40 18337389348877372125", "1361 2 18411125957722884493", "13944108 23 17977100158843765205", "14931854 50 18201442432837491972", "15575132 122 18334300885128948343", "23227448 37 18412820296593518439", "23559900 14 18410285905027495833", "3298306 158 18339349778521231269", "350125 39 18339085990151085496", "508706 21 18339070618046590210", "5265222 85 18335987574520890365", "53794403 172 18337107976917320276", "5776283 40 18338524161633242324", "6327066 14 18335419058426691951", "6608658 132 17045416238427735846", "7808743 9 18335139825760571502", "9981440 41 18041286461446008979" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5827, 10, -1 }, { 1515, 10, -2 }, { 482, 10, -2 }, { 114, 10, -2 }, { 494, 10, -2 }, { 131, 10, -2 }, { -1, 10, -1 }, { -1155, 10, -2 }, { 506, 10, -2 }, { 48, 10, -2 }, { 8, 10, -2 }, { 28, 10, -2 }, { -46, 10, -2 }, { 175, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1254773, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3234, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 56, 22, 80, 85, 5, 42, 44, 50, 86, 68, 16, 81, 23, 24, 110, 58, 43, 57, 97, 21, 25, 87, 8, 101, 94, 15, 90, 83, 108, 89, 59, 74, 63, 99, 38, 65, 106, 109, 70, 4, 79, 33, 40, 66, 61, 77, 30, 98, 62, 96, 53, 37, 3, 52, 71, 48, 20, 49, 78, 26, 27, 13, 39, 75, 76, 2, 36, 91, 102, 28, 55, 60, 31, 47, 64, 19, 46, 104, 51, 93, 69, 12, 103, 82, 95, 41, 7, 14, 32, 17, 105, 88, 34, 92, 100, 9, 72, 35, 84, 18, 45, 67, 107, 54, 11, 10, 6, 29, 73 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.34", "10 0.05", "11 0.48", "12 0.05", "13 0.43", "14 0.08", "15 -0.15", "16 0.08", "17 0.09", "18 -0.15", "19 -0.14", "2 -0.34", "20 -0.15", "21 0.54", "22 -0.01", "23 -0.15", "24 -0.15", "25 1.16", "26 -0.15", "27 -0.15", "28 0.28", "29 0.28", "3 -0.34", "34 0.15", "35 0.15", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.28", "40 0.15", "41 0.15", "42 0.15", "5 -0.36", "6 -0.36", "7 -0.57", "8 -0.73", "9 -0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1, 10, 1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "5 4 9 12 13 22 rings", "6 10 14 15 16 18 20 rings", "6 17 19 23 24 26 27 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }